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Decomposition of Formic Acid over Orthorhombic Molybdenum Carbide
preprintsubmitted on 18.03.2021, 08:46 and posted on 19.03.2021, 05:28 by Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J Logsdail
The decomposition of formic acid is investigated on the β-Mo2C (100) catalyst surface using density functional theory. The dehydration and dehydrogenation mechanism for the decomposition is simulated, and the thermochemistry and kinetics are discussed. The potential energy landscape of the reaction shows a thermodynamically favourable cleavage of H-COOH to form CO; however, the kinetics show that the dehydrogenation mechanism is faster and CO2 is continuously formed. The effect of HCOOH adsorption on the surface is also analysed, in a temperature-programmed reaction, with the decomposition proceeding at under 350 K and desorption of CO2 observed.